Geometry & MOs

Info

ID:	357637
PubChem CID:	127294310
Reduced:	SN7H19C20 (1)
Stoich.:	AB7C19D20 (1)
Weight, g/mol:	366.152827
ΔH_f, kcal/mol:	138.39
Dipole, Da:	3.47
IP(EA), eV:	-8.84(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3=C(N=C(N=C3S2)C4=NC=CN=C4)N5CCN6C=CN=C6C5

DOS

IR

Vibrations